benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate

C37H31ClN6O3S — CID 139710248

IUPACbenzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate
SMILESO=C(CC[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1nnc2n1-c1sc(C3CC3)cc1C(c1ccccc1Cl)=NC2)OCc1ccccc1
InChIInChI=1S/C37H31ClN6O3S/c38-27-12-6-5-11-25(27)34-26-19-31(23-14-15-23)48-37(26)44-32(20-39-34)42-43-35(44)29(16-17-33(45)47-21-22-8-2-1-3-9-22)41-36(46)30-18-24-10-4-7-13-28(24)40-30/h1-13,18-19,23,29,40H,14-17,20-21H2,(H,41,46)/t29-/m1/s1
InChIKeyJOBTYZJZWRUICH-GDLZYMKVSA-N
MW675.21 g/mol
LogP7.69
Rot. Bonds10

About benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate

benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate (PubChem CID 139710248) has the molecular formula C37H31ClN6O3S and a molecular weight of 675.21 g/mol. Its IUPAC name is benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate
PubChem CID139710248
Molecular FormulaC37H31ClN6O3S
Molecular Weight675.21 g/mol
Exact Mass674.19
IUPAC Namebenzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate
SMILESO=C(CC[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1nnc2n1-c1sc(C3CC3)cc1C(c1ccccc1Cl)=NC2)OCc1ccccc1
InChIInChI=1S/C37H31ClN6O3S/c38-27-12-6-5-11-25(27)34-26-19-31(23-14-15-23)48-37(26)44-32(20-39-34)42-43-35(44)29(16-17-33(45)47-21-22-8-2-1-3-9-22)41-36(46)30-18-24-10-4-7-13-28(24)40-30/h1-13,18-19,23,29,40H,14-17,20-21H2,(H,41,46)/t29-/m1/s1
InChIKeyJOBTYZJZWRUICH-GDLZYMKVSA-N
XLogP7.69
TPSA114.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.21
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate?
The IUPAC name of benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate (CID 139710248) is benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate.
What is the SMILES notation for benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate?
The canonical SMILES for benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate is O=C(CC[C@@H](NC(=O)c1cc2ccccc2[nH]1)c1nnc2n1-c1sc(C3CC3)cc1C(c1ccccc1Cl)=NC2)OCc1ccccc1.
What is the InChIKey of benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate?
The InChIKey is JOBTYZJZWRUICH-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H31ClN6O3S/c38-27-12-6-5-11-25(27)34-26-19-31(23-14-15-23)48-37(26)44-32(20-39-34)42-43-35(44)29(16-17-33(45)47-21-22-8-2-1-3-9-22)41-36(46)30-18-24-10-4-7-13-28(24)40-30/h1-13,18-19,23,29,40H,14-17,20-21H2,(H,41,46)/t29-/m1/s1.
What are the key properties of benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate?
benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate has a molecular weight of 675.21 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[7-(2-chlorophenyl)-4-cyclopropyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]-4-(1H-indole-2-carbonylamino)butanoate is sourced from PubChem (CID 139710248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).